(1R,5R,6S,7S,10R,14R)-5',5',6,14-tetramethylspiro[8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicosa-15,18-diene-7,2'-oxolane]-17-one

C27H38O3 — CID 163114442

IUPAC(1R,5R,6S,7S,10R,14R)-5',5',6,14-tetramethylspiro[8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicosa-15,18-diene-7,2'-oxolane]-17-one
SMILESC[C@H]1[C@H]2CCC3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)C4CC[C@@]32CO[C@]12CCC(C)(C)O2
InChIInChI=1S/C27H38O3/c1-17-21-7-8-23-20-6-5-18-15-19(28)9-11-25(18,4)22(20)10-12-26(21,23)16-29-27(17)14-13-24(2,3)30-27/h9,11,15,17,20-23H,5-8,10,12-14,16H2,1-4H3/t17-,20+,21+,22?,23?,25-,26-,27-/m0/s1
InChIKeyVJPMBWHSBAJXRB-MTDGICKRSA-N
MW410.60 g/mol
LogP5.84
Rot. Bonds

About (1R,5R,6S,7S,10R,14R)-5',5',6,14-tetramethylspiro[8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicosa-15,18-diene-7,2'-oxolane]-17-one

(1R,5R,6S,7S,10R,14R)-5',5',6,14-tetramethylspiro[8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicosa-15,18-diene-7,2'-oxolane]-17-one (PubChem CID 163114442) has the molecular formula C27H38O3 and a molecular weight of 410.60 g/mol. Its IUPAC name is (1R,5R,6S,7S,10R,14R)-5',5',6,14-tetramethylspiro[8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicosa-15,18-diene-7,2'-oxolane]-17-one.

Molecular Properties

Compound Name(1R,5R,6S,7S,10R,14R)-5',5',6,14-tetramethylspiro[8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicosa-15,18-diene-7,2'-oxolane]-17-one
PubChem CID163114442
Molecular FormulaC27H38O3
Molecular Weight410.60 g/mol
Exact Mass410.28
IUPAC Name(1R,5R,6S,7S,10R,14R)-5',5',6,14-tetramethylspiro[8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicosa-15,18-diene-7,2'-oxolane]-17-one
SMILESC[C@H]1[C@H]2CCC3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)C4CC[C@@]32CO[C@]12CCC(C)(C)O2
InChIInChI=1S/C27H38O3/c1-17-21-7-8-23-20-6-5-18-15-19(28)9-11-25(18,4)22(20)10-12-26(21,23)16-29-27(17)14-13-24(2,3)30-27/h9,11,15,17,20-23H,5-8,10,12-14,16H2,1-4H3/t17-,20+,21+,22?,23?,25-,26-,27-/m0/s1
InChIKeyVJPMBWHSBAJXRB-MTDGICKRSA-N
XLogP5.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,5R,6S,7S,10R,14R)-5',5',6,14-tetramethylspiro[8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicosa-15,18-diene-7,2'-oxolane]-17-one with MolForge

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Related Compounds

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(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 121225309
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(4aR,4bS,10aR,10bR,12aS)-10a,12a-dimethyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromene-2,8-dione
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Frequently Asked Questions

What is the IUPAC name of (1R,5R,6S,7S,10R,14R)-5',5',6,14-tetramethylspiro[8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicosa-15,18-diene-7,2'-oxolane]-17-one?
The IUPAC name of (1R,5R,6S,7S,10R,14R)-5',5',6,14-tetramethylspiro[8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicosa-15,18-diene-7,2'-oxolane]-17-one (CID 163114442) is (1R,5R,6S,7S,10R,14R)-5',5',6,14-tetramethylspiro[8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicosa-15,18-diene-7,2'-oxolane]-17-one.
What is the SMILES notation for (1R,5R,6S,7S,10R,14R)-5',5',6,14-tetramethylspiro[8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicosa-15,18-diene-7,2'-oxolane]-17-one?
The canonical SMILES for (1R,5R,6S,7S,10R,14R)-5',5',6,14-tetramethylspiro[8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicosa-15,18-diene-7,2'-oxolane]-17-one is C[C@H]1[C@H]2CCC3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)C4CC[C@@]32CO[C@]12CCC(C)(C)O2.
What is the InChIKey of (1R,5R,6S,7S,10R,14R)-5',5',6,14-tetramethylspiro[8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicosa-15,18-diene-7,2'-oxolane]-17-one?
The InChIKey is VJPMBWHSBAJXRB-MTDGICKRSA-N. The full InChI is InChI=1S/C27H38O3/c1-17-21-7-8-23-20-6-5-18-15-19(28)9-11-25(18,4)22(20)10-12-26(21,23)16-29-27(17)14-13-24(2,3)30-27/h9,11,15,17,20-23H,5-8,10,12-14,16H2,1-4H3/t17-,20+,21+,22?,23?,25-,26-,27-/m0/s1.
What are the key properties of (1R,5R,6S,7S,10R,14R)-5',5',6,14-tetramethylspiro[8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicosa-15,18-diene-7,2'-oxolane]-17-one?
(1R,5R,6S,7S,10R,14R)-5',5',6,14-tetramethylspiro[8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicosa-15,18-diene-7,2'-oxolane]-17-one has a molecular weight of 410.60 g/mol, XLogP of 5.84, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6S,7S,10R,14R)-5',5',6,14-tetramethylspiro[8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicosa-15,18-diene-7,2'-oxolane]-17-one is sourced from PubChem (CID 163114442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).