(1R,2S,3'S,4S,5'R,6S,7S,8S,9R,10S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',8,10,16-tetrol

C27H42O6 — CID 11454016

IUPAC(1R,2S,3'S,4S,5'R,6S,7S,8S,9R,10S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',8,10,16-tetrol
SMILESC[C@H]1CO[C@@]2(O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@]4(C)[C@@]3(O)[C@@H]2C)[C@@H](O)C1
InChIInChI=1S/C27H42O6/c1-14-9-22(30)27(32-13-14)15(2)26(31)23(33-27)12-20-18-6-5-16-10-17(28)7-8-24(16,3)19(18)11-21(29)25(20,26)4/h5,14-15,17-23,28-31H,6-13H2,1-4H3/t14-,15+,17+,18-,19+,20+,21+,22+,23+,24+,25-,26-,27+/m1/s1
InChIKeyJZDBCZCFQJSMPW-NLYRGUNHSA-N
MW462.63 g/mol
LogP2.77
Rot. Bonds

About (1R,2S,3'S,4S,5'R,6S,7S,8S,9R,10S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',8,10,16-tetrol

(1R,2S,3'S,4S,5'R,6S,7S,8S,9R,10S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',8,10,16-tetrol (PubChem CID 11454016) has the molecular formula C27H42O6 and a molecular weight of 462.63 g/mol. Its IUPAC name is (1R,2S,3'S,4S,5'R,6S,7S,8S,9R,10S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',8,10,16-tetrol.

Molecular Properties

Compound Name(1R,2S,3'S,4S,5'R,6S,7S,8S,9R,10S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',8,10,16-tetrol
PubChem CID11454016
Molecular FormulaC27H42O6
Molecular Weight462.63 g/mol
Exact Mass462.30
IUPAC Name(1R,2S,3'S,4S,5'R,6S,7S,8S,9R,10S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',8,10,16-tetrol
SMILESC[C@H]1CO[C@@]2(O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@]4(C)[C@@]3(O)[C@@H]2C)[C@@H](O)C1
InChIInChI=1S/C27H42O6/c1-14-9-22(30)27(32-13-14)15(2)26(31)23(33-27)12-20-18-6-5-16-10-17(28)7-8-24(16,3)19(18)11-21(29)25(20,26)4/h5,14-15,17-23,28-31H,6-13H2,1-4H3/t14-,15+,17+,18-,19+,20+,21+,22+,23+,24+,25-,26-,27+/m1/s1
InChIKeyJZDBCZCFQJSMPW-NLYRGUNHSA-N
XLogP2.77
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.63
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2S,3'S,4S,5'R,6S,7S,8S,9R,10S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',8,10,16-tetrol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3'S,4S,5'R,6S,7S,8S,9R,10S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',8,10,16-tetrol?
The IUPAC name of (1R,2S,3'S,4S,5'R,6S,7S,8S,9R,10S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',8,10,16-tetrol (CID 11454016) is (1R,2S,3'S,4S,5'R,6S,7S,8S,9R,10S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',8,10,16-tetrol.
What is the SMILES notation for (1R,2S,3'S,4S,5'R,6S,7S,8S,9R,10S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',8,10,16-tetrol?
The canonical SMILES for (1R,2S,3'S,4S,5'R,6S,7S,8S,9R,10S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',8,10,16-tetrol is C[C@H]1CO[C@@]2(O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@]4(C)[C@@]3(O)[C@@H]2C)[C@@H](O)C1.
What is the InChIKey of (1R,2S,3'S,4S,5'R,6S,7S,8S,9R,10S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',8,10,16-tetrol?
The InChIKey is JZDBCZCFQJSMPW-NLYRGUNHSA-N. The full InChI is InChI=1S/C27H42O6/c1-14-9-22(30)27(32-13-14)15(2)26(31)23(33-27)12-20-18-6-5-16-10-17(28)7-8-24(16,3)19(18)11-21(29)25(20,26)4/h5,14-15,17-23,28-31H,6-13H2,1-4H3/t14-,15+,17+,18-,19+,20+,21+,22+,23+,24+,25-,26-,27+/m1/s1.
What are the key properties of (1R,2S,3'S,4S,5'R,6S,7S,8S,9R,10S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',8,10,16-tetrol?
(1R,2S,3'S,4S,5'R,6S,7S,8S,9R,10S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',8,10,16-tetrol has a molecular weight of 462.63 g/mol, XLogP of 2.77, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3'S,4S,5'R,6S,7S,8S,9R,10S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',8,10,16-tetrol is sourced from PubChem (CID 11454016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).