[(E)-12-(3,6-dihydro-2H-pyran-2-yl)-1,7-dihydroxy-2,11-dimethyl-9-methylidenedodec-5-en-3-yl] (Z)-but-2-enoate

C24H38O5 — CID 143024845

IUPAC[(E)-12-(3,6-dihydro-2H-pyran-2-yl)-1,7-dihydroxy-2,11-dimethyl-9-methylidenedodec-5-en-3-yl] (Z)-but-2-enoate
SMILESC=C(CC(O)/C=C/CC(OC(=O)/C=C\C)C(C)CO)CC(C)CC1CC=CCO1
InChIInChI=1S/C24H38O5/c1-5-9-24(27)29-23(20(4)17-25)12-8-10-21(26)15-18(2)14-19(3)16-22-11-6-7-13-28-22/h5-10,19-23,25-26H,2,11-17H2,1,3-4H3/b9-5-,10-8+
InChIKeyQRESALLRBDNUFJ-APQBBXBWSA-N
MW406.56 g/mol
LogP4.12
Rot. Bonds13

About [(E)-12-(3,6-dihydro-2H-pyran-2-yl)-1,7-dihydroxy-2,11-dimethyl-9-methylidenedodec-5-en-3-yl] (Z)-but-2-enoate

[(E)-12-(3,6-dihydro-2H-pyran-2-yl)-1,7-dihydroxy-2,11-dimethyl-9-methylidenedodec-5-en-3-yl] (Z)-but-2-enoate (PubChem CID 143024845) has the molecular formula C24H38O5 and a molecular weight of 406.56 g/mol. Its IUPAC name is [(E)-12-(3,6-dihydro-2H-pyran-2-yl)-1,7-dihydroxy-2,11-dimethyl-9-methylidenedodec-5-en-3-yl] (Z)-but-2-enoate.

Molecular Properties

Compound Name[(E)-12-(3,6-dihydro-2H-pyran-2-yl)-1,7-dihydroxy-2,11-dimethyl-9-methylidenedodec-5-en-3-yl] (Z)-but-2-enoate
PubChem CID143024845
Molecular FormulaC24H38O5
Molecular Weight406.56 g/mol
Exact Mass406.27
IUPAC Name[(E)-12-(3,6-dihydro-2H-pyran-2-yl)-1,7-dihydroxy-2,11-dimethyl-9-methylidenedodec-5-en-3-yl] (Z)-but-2-enoate
SMILESC=C(CC(O)/C=C/CC(OC(=O)/C=C\C)C(C)CO)CC(C)CC1CC=CCO1
InChIInChI=1S/C24H38O5/c1-5-9-24(27)29-23(20(4)17-25)12-8-10-21(26)15-18(2)14-19(3)16-22-11-6-7-13-28-22/h5-10,19-23,25-26H,2,11-17H2,1,3-4H3/b9-5-,10-8+
InChIKeyQRESALLRBDNUFJ-APQBBXBWSA-N
XLogP4.12
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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(1R,3Z,7S,9E,11S,15S,17R)-11-hydroxy-7-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 9848769
(1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
CID 10864370
[(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-trihydroxy-5,7,9,11,13,15-hexamethyl-19-[(2S,3R)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]nonadeca-1,3,11,16-tetraen-6-yl] carbamate
CID 11168980
(1R,3Z,7S,9E,11R,15S,17R)-11-hydroxy-7-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 11191216
[(1R,3S,7S,8R,10S,12S,15Z,18R)-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-14-oxo-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-7-yl] acetate
CID 44369846
(1R,3S,7R,8R,10R,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
CID 44369863

Frequently Asked Questions

What is the IUPAC name of [(E)-12-(3,6-dihydro-2H-pyran-2-yl)-1,7-dihydroxy-2,11-dimethyl-9-methylidenedodec-5-en-3-yl] (Z)-but-2-enoate?
The IUPAC name of [(E)-12-(3,6-dihydro-2H-pyran-2-yl)-1,7-dihydroxy-2,11-dimethyl-9-methylidenedodec-5-en-3-yl] (Z)-but-2-enoate (CID 143024845) is [(E)-12-(3,6-dihydro-2H-pyran-2-yl)-1,7-dihydroxy-2,11-dimethyl-9-methylidenedodec-5-en-3-yl] (Z)-but-2-enoate.
What is the SMILES notation for [(E)-12-(3,6-dihydro-2H-pyran-2-yl)-1,7-dihydroxy-2,11-dimethyl-9-methylidenedodec-5-en-3-yl] (Z)-but-2-enoate?
The canonical SMILES for [(E)-12-(3,6-dihydro-2H-pyran-2-yl)-1,7-dihydroxy-2,11-dimethyl-9-methylidenedodec-5-en-3-yl] (Z)-but-2-enoate is C=C(CC(O)/C=C/CC(OC(=O)/C=C\C)C(C)CO)CC(C)CC1CC=CCO1.
What is the InChIKey of [(E)-12-(3,6-dihydro-2H-pyran-2-yl)-1,7-dihydroxy-2,11-dimethyl-9-methylidenedodec-5-en-3-yl] (Z)-but-2-enoate?
The InChIKey is QRESALLRBDNUFJ-APQBBXBWSA-N. The full InChI is InChI=1S/C24H38O5/c1-5-9-24(27)29-23(20(4)17-25)12-8-10-21(26)15-18(2)14-19(3)16-22-11-6-7-13-28-22/h5-10,19-23,25-26H,2,11-17H2,1,3-4H3/b9-5-,10-8+.
What are the key properties of [(E)-12-(3,6-dihydro-2H-pyran-2-yl)-1,7-dihydroxy-2,11-dimethyl-9-methylidenedodec-5-en-3-yl] (Z)-but-2-enoate?
[(E)-12-(3,6-dihydro-2H-pyran-2-yl)-1,7-dihydroxy-2,11-dimethyl-9-methylidenedodec-5-en-3-yl] (Z)-but-2-enoate has a molecular weight of 406.56 g/mol, XLogP of 4.12, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-12-(3,6-dihydro-2H-pyran-2-yl)-1,7-dihydroxy-2,11-dimethyl-9-methylidenedodec-5-en-3-yl] (Z)-but-2-enoate is sourced from PubChem (CID 143024845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).