(1R,2R,4S,6R,7S,8S,9S,12S,13R,14R,16R)-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-2,8,14,16-tetrol

C27H40O6 — CID 10994190

IUPAC(1R,2R,4S,6R,7S,8S,9S,12S,13R,14R,16R)-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-2,8,14,16-tetrol
SMILESC=C1CC[C@@]2(OC1)O[C@H]1C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C
InChIInChI=1S/C27H40O6/c1-15-7-10-26(32-14-15)16(2)27(31)22(33-26)13-25(30)20-6-5-17-11-18(28)12-21(29)24(17,4)19(20)8-9-23(25,27)3/h5,16,18-22,28-31H,1,6-14H2,2-4H3/t16-,18-,19+,20-,21-,22+,23+,24+,25-,26-,27-/m1/s1
InChIKeyYDCAYRNXFGXGAJ-DETVFNIRSA-N
MW460.61 g/mol
LogP2.83
Rot. Bonds

About (1R,2R,4S,6R,7S,8S,9S,12S,13R,14R,16R)-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-2,8,14,16-tetrol

(1R,2R,4S,6R,7S,8S,9S,12S,13R,14R,16R)-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-2,8,14,16-tetrol (PubChem CID 10994190) has the molecular formula C27H40O6 and a molecular weight of 460.61 g/mol. Its IUPAC name is (1R,2R,4S,6R,7S,8S,9S,12S,13R,14R,16R)-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-2,8,14,16-tetrol.

Molecular Properties

Compound Name(1R,2R,4S,6R,7S,8S,9S,12S,13R,14R,16R)-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-2,8,14,16-tetrol
PubChem CID10994190
Molecular FormulaC27H40O6
Molecular Weight460.61 g/mol
Exact Mass460.28
IUPAC Name(1R,2R,4S,6R,7S,8S,9S,12S,13R,14R,16R)-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-2,8,14,16-tetrol
SMILESC=C1CC[C@@]2(OC1)O[C@H]1C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C
InChIInChI=1S/C27H40O6/c1-15-7-10-26(32-14-15)16(2)27(31)22(33-26)13-25(30)20-6-5-17-11-18(28)12-21(29)24(17,4)19(20)8-9-23(25,27)3/h5,16,18-22,28-31H,1,6-14H2,2-4H3/t16-,18-,19+,20-,21-,22+,23+,24+,25-,26-,27-/m1/s1
InChIKeyYDCAYRNXFGXGAJ-DETVFNIRSA-N
XLogP2.83
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.61
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2R,4S,6R,7S,8S,9S,12S,13R,14R,16R)-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-2,8,14,16-tetrol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,6R,7S,8S,9S,12S,13R,14R,16R)-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-2,8,14,16-tetrol?
The IUPAC name of (1R,2R,4S,6R,7S,8S,9S,12S,13R,14R,16R)-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-2,8,14,16-tetrol (CID 10994190) is (1R,2R,4S,6R,7S,8S,9S,12S,13R,14R,16R)-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-2,8,14,16-tetrol.
What is the SMILES notation for (1R,2R,4S,6R,7S,8S,9S,12S,13R,14R,16R)-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-2,8,14,16-tetrol?
The canonical SMILES for (1R,2R,4S,6R,7S,8S,9S,12S,13R,14R,16R)-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-2,8,14,16-tetrol is C=C1CC[C@@]2(OC1)O[C@H]1C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C.
What is the InChIKey of (1R,2R,4S,6R,7S,8S,9S,12S,13R,14R,16R)-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-2,8,14,16-tetrol?
The InChIKey is YDCAYRNXFGXGAJ-DETVFNIRSA-N. The full InChI is InChI=1S/C27H40O6/c1-15-7-10-26(32-14-15)16(2)27(31)22(33-26)13-25(30)20-6-5-17-11-18(28)12-21(29)24(17,4)19(20)8-9-23(25,27)3/h5,16,18-22,28-31H,1,6-14H2,2-4H3/t16-,18-,19+,20-,21-,22+,23+,24+,25-,26-,27-/m1/s1.
What are the key properties of (1R,2R,4S,6R,7S,8S,9S,12S,13R,14R,16R)-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-2,8,14,16-tetrol?
(1R,2R,4S,6R,7S,8S,9S,12S,13R,14R,16R)-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-2,8,14,16-tetrol has a molecular weight of 460.61 g/mol, XLogP of 2.83, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,6R,7S,8S,9S,12S,13R,14R,16R)-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-2,8,14,16-tetrol is sourced from PubChem (CID 10994190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).