(5'S,9S,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-one

C27H42O3 — CID 5320116

IUPAC(5'S,9S,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-one
SMILESCC1C2C(CC3C4CCC5CC(=O)CC[C@]5(C)C4CC[C@@]32C)OC12CC[C@H](C)CO2
InChIInChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-18,20-24H,5-15H2,1-4H3/t16-,17?,18?,20?,21?,22?,23?,24?,25-,26-,27?/m0/s1
InChIKeyCIBAPVLFORANSS-RUPSVPAWSA-N
MW414.63 g/mol
LogP6.00
Rot. Bonds

About (5'S,9S,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-one

(5'S,9S,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-one (PubChem CID 5320116) has the molecular formula C27H42O3 and a molecular weight of 414.63 g/mol. Its IUPAC name is (5'S,9S,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-one.

Molecular Properties

Compound Name(5'S,9S,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-one
PubChem CID5320116
Molecular FormulaC27H42O3
Molecular Weight414.63 g/mol
Exact Mass414.31
IUPAC Name(5'S,9S,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-one
SMILESCC1C2C(CC3C4CCC5CC(=O)CC[C@]5(C)C4CC[C@@]32C)OC12CC[C@H](C)CO2
InChIInChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-18,20-24H,5-15H2,1-4H3/t16-,17?,18?,20?,21?,22?,23?,24?,25-,26-,27?/m0/s1
InChIKeyCIBAPVLFORANSS-RUPSVPAWSA-N
XLogP6.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.63
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5'S,9S,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-one with MolForge

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Related Compounds

(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-14-ene-6,2'-oxane]-16-one
CID 162990155
(5'R,6R,7S,9S,13S,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
CID 10223671
(1R,2S,4S,5'R,6R,7S,8S,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
CID 124519017
(4R,5'R,6R,7S,8R,9S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
CID 45052330
(5'R,6R,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
CID 24944379
(5'S,9S,13S,16S)-16-chloro-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]
CID 46946758
(5'R,6R,7S,9S,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
CID 162674169
(1R,2S,4S,5'R,6R,7S,8R,9S,12R,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
CID 9349501
(1R,2S,4R,5'S,6R,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
CID 99564848
(1R,2R,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
CID 162922801
(7S,9S,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
CID 58361943
(4S,5'R,6R,7S,8R,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-amine
CID 70992032

Frequently Asked Questions

What is the IUPAC name of (5'S,9S,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-one?
The IUPAC name of (5'S,9S,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-one (CID 5320116) is (5'S,9S,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-one.
What is the SMILES notation for (5'S,9S,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-one?
The canonical SMILES for (5'S,9S,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-one is CC1C2C(CC3C4CCC5CC(=O)CC[C@]5(C)C4CC[C@@]32C)OC12CC[C@H](C)CO2.
What is the InChIKey of (5'S,9S,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-one?
The InChIKey is CIBAPVLFORANSS-RUPSVPAWSA-N. The full InChI is InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-18,20-24H,5-15H2,1-4H3/t16-,17?,18?,20?,21?,22?,23?,24?,25-,26-,27?/m0/s1.
What are the key properties of (5'S,9S,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-one?
(5'S,9S,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-one has a molecular weight of 414.63 g/mol, XLogP of 6.00, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5'S,9S,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-one is sourced from PubChem (CID 5320116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).