1-[(1S,2R,5S,9R,13R,14S,18S)-2,7,7,18-tetramethyl-6,8-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-10,16-dien-17-yl]ethanol

C24H36O3 — CID 10738061

IUPAC1-[(1S,2R,5S,9R,13R,14S,18S)-2,7,7,18-tetramethyl-6,8-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-10,16-dien-17-yl]ethanol
SMILESCC(O)C1=CC[C@H]2[C@@H]3CC=C4[C@H]5OC(C)(C)O[C@H]5CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C24H36O3/c1-14(25)16-8-9-17-15-6-7-19-21-20(26-22(2,3)27-21)11-13-24(19,5)18(15)10-12-23(16,17)4/h7-8,14-15,17-18,20-21,25H,6,9-13H2,1-5H3/t14?,15-,17-,18-,20-,21+,23+,24+/m0/s1
InChIKeyXRQQALRULCEMDO-AHYOHHSPSA-N
MW372.55 g/mol
LogP5.00
Rot. Bonds1

About 1-[(1S,2R,5S,9R,13R,14S,18S)-2,7,7,18-tetramethyl-6,8-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-10,16-dien-17-yl]ethanol

1-[(1S,2R,5S,9R,13R,14S,18S)-2,7,7,18-tetramethyl-6,8-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-10,16-dien-17-yl]ethanol (PubChem CID 10738061) has the molecular formula C24H36O3 and a molecular weight of 372.55 g/mol. Its IUPAC name is 1-[(1S,2R,5S,9R,13R,14S,18S)-2,7,7,18-tetramethyl-6,8-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-10,16-dien-17-yl]ethanol.

Molecular Properties

Compound Name1-[(1S,2R,5S,9R,13R,14S,18S)-2,7,7,18-tetramethyl-6,8-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-10,16-dien-17-yl]ethanol
PubChem CID10738061
Molecular FormulaC24H36O3
Molecular Weight372.55 g/mol
Exact Mass372.27
IUPAC Name1-[(1S,2R,5S,9R,13R,14S,18S)-2,7,7,18-tetramethyl-6,8-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-10,16-dien-17-yl]ethanol
SMILESCC(O)C1=CC[C@H]2[C@@H]3CC=C4[C@H]5OC(C)(C)O[C@H]5CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C24H36O3/c1-14(25)16-8-9-17-15-6-7-19-21-20(26-22(2,3)27-21)11-13-24(19,5)18(15)10-12-23(16,17)4/h7-8,14-15,17-18,20-21,25H,6,9-13H2,1-5H3/t14?,15-,17-,18-,20-,21+,23+,24+/m0/s1
InChIKeyXRQQALRULCEMDO-AHYOHHSPSA-N
XLogP5.00
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.55
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(1S,2R,5S,9R,13R,14S,18S)-2,7,7,18-tetramethyl-6,8-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-10,16-dien-17-yl]ethanol with MolForge

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Related Compounds

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CID 172632547
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CID 54483340
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CID 70618558
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CID 57023118
10,13-dimethyl-17-[(E,2R)-6,6,6-trifluorohex-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 144728945
(3S,8R,9S,10R,13S,14S)-3,10,13-trimethyl-17-[(E,2R)-6,6,6-trifluorohex-3-en-2-yl]-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ol
CID 138510861
(8S,9S,10R,13S,14S)-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
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CID 18978539
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[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-4-yl] hydrogen sulfate
CID 87753991
(3S,8R,10R,13S)-3-ethyl-10,13-dimethyl-17-[(E,2R,5S)-6,6,6-trifluoro-5-hydroxyhex-3-en-2-yl]-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ol
CID 118699108

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,5S,9R,13R,14S,18S)-2,7,7,18-tetramethyl-6,8-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-10,16-dien-17-yl]ethanol?
The IUPAC name of 1-[(1S,2R,5S,9R,13R,14S,18S)-2,7,7,18-tetramethyl-6,8-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-10,16-dien-17-yl]ethanol (CID 10738061) is 1-[(1S,2R,5S,9R,13R,14S,18S)-2,7,7,18-tetramethyl-6,8-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-10,16-dien-17-yl]ethanol.
What is the SMILES notation for 1-[(1S,2R,5S,9R,13R,14S,18S)-2,7,7,18-tetramethyl-6,8-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-10,16-dien-17-yl]ethanol?
The canonical SMILES for 1-[(1S,2R,5S,9R,13R,14S,18S)-2,7,7,18-tetramethyl-6,8-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-10,16-dien-17-yl]ethanol is CC(O)C1=CC[C@H]2[C@@H]3CC=C4[C@H]5OC(C)(C)O[C@H]5CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 1-[(1S,2R,5S,9R,13R,14S,18S)-2,7,7,18-tetramethyl-6,8-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-10,16-dien-17-yl]ethanol?
The InChIKey is XRQQALRULCEMDO-AHYOHHSPSA-N. The full InChI is InChI=1S/C24H36O3/c1-14(25)16-8-9-17-15-6-7-19-21-20(26-22(2,3)27-21)11-13-24(19,5)18(15)10-12-23(16,17)4/h7-8,14-15,17-18,20-21,25H,6,9-13H2,1-5H3/t14?,15-,17-,18-,20-,21+,23+,24+/m0/s1.
What are the key properties of 1-[(1S,2R,5S,9R,13R,14S,18S)-2,7,7,18-tetramethyl-6,8-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-10,16-dien-17-yl]ethanol?
1-[(1S,2R,5S,9R,13R,14S,18S)-2,7,7,18-tetramethyl-6,8-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-10,16-dien-17-yl]ethanol has a molecular weight of 372.55 g/mol, XLogP of 5.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,5S,9R,13R,14S,18S)-2,7,7,18-tetramethyl-6,8-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-10,16-dien-17-yl]ethanol is sourced from PubChem (CID 10738061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).