(2Z)-2-[(1S,7S)-8-hydroxy-11-(2-hydroxyacetyl)-6,10,13-trimethyl-6-[(Z)-prop-1-enyl]-12,14-dioxatetracyclo[8.6.0.02,7.011,15]hexadecan-5-ylidene]acetaldehyde

C24H34O6 — CID 142968243

IUPAC(2Z)-2-[(1S,7S)-8-hydroxy-11-(2-hydroxyacetyl)-6,10,13-trimethyl-6-[(Z)-prop-1-enyl]-12,14-dioxatetracyclo[8.6.0.02,7.011,15]hexadecan-5-ylidene]acetaldehyde
SMILESC/C=C\C1(C)/C(=C\C=O)CCC2[C@@H]1C(O)CC1(C)[C@H]2CC2OC(C)OC21C(=O)CO
InChIInChI=1S/C24H34O6/c1-5-9-22(3)15(8-10-25)6-7-16-17-11-20-24(19(28)13-26,30-14(2)29-20)23(17,4)12-18(27)21(16)22/h5,8-10,14,16-18,20-21,26-27H,6-7,11-13H2,1-4H3/b9-5-,15-8-/t14?,16?,17-,18?,20?,21+,22?,23?,24?/m0/s1
InChIKeyFAQQRVQDYPQYLS-LUHVFEFZSA-N
MW418.53 g/mol
LogP2.57
Rot. Bonds4

About (2Z)-2-[(1S,7S)-8-hydroxy-11-(2-hydroxyacetyl)-6,10,13-trimethyl-6-[(Z)-prop-1-enyl]-12,14-dioxatetracyclo[8.6.0.02,7.011,15]hexadecan-5-ylidene]acetaldehyde

(2Z)-2-[(1S,7S)-8-hydroxy-11-(2-hydroxyacetyl)-6,10,13-trimethyl-6-[(Z)-prop-1-enyl]-12,14-dioxatetracyclo[8.6.0.02,7.011,15]hexadecan-5-ylidene]acetaldehyde (PubChem CID 142968243) has the molecular formula C24H34O6 and a molecular weight of 418.53 g/mol. Its IUPAC name is (2Z)-2-[(1S,7S)-8-hydroxy-11-(2-hydroxyacetyl)-6,10,13-trimethyl-6-[(Z)-prop-1-enyl]-12,14-dioxatetracyclo[8.6.0.02,7.011,15]hexadecan-5-ylidene]acetaldehyde.

Molecular Properties

Compound Name(2Z)-2-[(1S,7S)-8-hydroxy-11-(2-hydroxyacetyl)-6,10,13-trimethyl-6-[(Z)-prop-1-enyl]-12,14-dioxatetracyclo[8.6.0.02,7.011,15]hexadecan-5-ylidene]acetaldehyde
PubChem CID142968243
Molecular FormulaC24H34O6
Molecular Weight418.53 g/mol
Exact Mass418.24
IUPAC Name(2Z)-2-[(1S,7S)-8-hydroxy-11-(2-hydroxyacetyl)-6,10,13-trimethyl-6-[(Z)-prop-1-enyl]-12,14-dioxatetracyclo[8.6.0.02,7.011,15]hexadecan-5-ylidene]acetaldehyde
SMILESC/C=C\C1(C)/C(=C\C=O)CCC2[C@@H]1C(O)CC1(C)[C@H]2CC2OC(C)OC21C(=O)CO
InChIInChI=1S/C24H34O6/c1-5-9-22(3)15(8-10-25)6-7-16-17-11-20-24(19(28)13-26,30-14(2)29-20)23(17,4)12-18(27)21(16)22/h5,8-10,14,16-18,20-21,26-27H,6-7,11-13H2,1-4H3/b9-5-,15-8-/t14?,16?,17-,18?,20?,21+,22?,23?,24?/m0/s1
InChIKeyFAQQRVQDYPQYLS-LUHVFEFZSA-N
XLogP2.57
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2Z)-2-[(1S,7S)-8-hydroxy-11-(2-hydroxyacetyl)-6,10,13-trimethyl-6-[(Z)-prop-1-enyl]-12,14-dioxatetracyclo[8.6.0.02,7.011,15]hexadecan-5-ylidene]acetaldehyde with MolForge

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Related Compounds

ethane;2-hydroxy-1-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-15,17-dien-8-yl]ethanone
CID 91075422
methyl (1S,2S,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6-carboxylate
CID 18651040
(1S,2R,4R,6S,8S,9S,11S,12R,13R)-6-cyclohexyl-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 124519407
(2Z)-2-[6-ethyl-8-hydroxy-1,6-dimethyl-1-[(Z)-prop-1-enyl]-5-propyl-4,4a,5,7,8,8a-hexahydro-3H-naphthalen-2-ylidene]acetaldehyde
CID 143830084
(1S,2S,8S,9S,11S,12S,13R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 167194100
2-hydroxy-1-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-6-(4-hydroxyphenyl)-2,18,21-trimethyl-17,19-dioxa-7-aza-6-azoniahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-5,7,9-trien-20-yl]ethanone
CID 58701691
(2Z)-2-[3-but-1-enyl-5-hydroxy-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde
CID 142854517
(1S,2R,4R,8S,9S,11R,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 163285063
(1S,2S,4R,8S,9S,11S,12S,13R)-6-(2-cyclohexylethyl)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 11431980
(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;hydrochloride
CID 175383400
(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-phenyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 165172400
(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-piperidin-4-yl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 134575413

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(1S,7S)-8-hydroxy-11-(2-hydroxyacetyl)-6,10,13-trimethyl-6-[(Z)-prop-1-enyl]-12,14-dioxatetracyclo[8.6.0.02,7.011,15]hexadecan-5-ylidene]acetaldehyde?
The IUPAC name of (2Z)-2-[(1S,7S)-8-hydroxy-11-(2-hydroxyacetyl)-6,10,13-trimethyl-6-[(Z)-prop-1-enyl]-12,14-dioxatetracyclo[8.6.0.02,7.011,15]hexadecan-5-ylidene]acetaldehyde (CID 142968243) is (2Z)-2-[(1S,7S)-8-hydroxy-11-(2-hydroxyacetyl)-6,10,13-trimethyl-6-[(Z)-prop-1-enyl]-12,14-dioxatetracyclo[8.6.0.02,7.011,15]hexadecan-5-ylidene]acetaldehyde.
What is the SMILES notation for (2Z)-2-[(1S,7S)-8-hydroxy-11-(2-hydroxyacetyl)-6,10,13-trimethyl-6-[(Z)-prop-1-enyl]-12,14-dioxatetracyclo[8.6.0.02,7.011,15]hexadecan-5-ylidene]acetaldehyde?
The canonical SMILES for (2Z)-2-[(1S,7S)-8-hydroxy-11-(2-hydroxyacetyl)-6,10,13-trimethyl-6-[(Z)-prop-1-enyl]-12,14-dioxatetracyclo[8.6.0.02,7.011,15]hexadecan-5-ylidene]acetaldehyde is C/C=C\C1(C)/C(=C\C=O)CCC2[C@@H]1C(O)CC1(C)[C@H]2CC2OC(C)OC21C(=O)CO.
What is the InChIKey of (2Z)-2-[(1S,7S)-8-hydroxy-11-(2-hydroxyacetyl)-6,10,13-trimethyl-6-[(Z)-prop-1-enyl]-12,14-dioxatetracyclo[8.6.0.02,7.011,15]hexadecan-5-ylidene]acetaldehyde?
The InChIKey is FAQQRVQDYPQYLS-LUHVFEFZSA-N. The full InChI is InChI=1S/C24H34O6/c1-5-9-22(3)15(8-10-25)6-7-16-17-11-20-24(19(28)13-26,30-14(2)29-20)23(17,4)12-18(27)21(16)22/h5,8-10,14,16-18,20-21,26-27H,6-7,11-13H2,1-4H3/b9-5-,15-8-/t14?,16?,17-,18?,20?,21+,22?,23?,24?/m0/s1.
What are the key properties of (2Z)-2-[(1S,7S)-8-hydroxy-11-(2-hydroxyacetyl)-6,10,13-trimethyl-6-[(Z)-prop-1-enyl]-12,14-dioxatetracyclo[8.6.0.02,7.011,15]hexadecan-5-ylidene]acetaldehyde?
(2Z)-2-[(1S,7S)-8-hydroxy-11-(2-hydroxyacetyl)-6,10,13-trimethyl-6-[(Z)-prop-1-enyl]-12,14-dioxatetracyclo[8.6.0.02,7.011,15]hexadecan-5-ylidene]acetaldehyde has a molecular weight of 418.53 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(1S,7S)-8-hydroxy-11-(2-hydroxyacetyl)-6,10,13-trimethyl-6-[(Z)-prop-1-enyl]-12,14-dioxatetracyclo[8.6.0.02,7.011,15]hexadecan-5-ylidene]acetaldehyde is sourced from PubChem (CID 142968243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).