(1S,5R,6R,7S,8S,12R,13R,14S)-3,10-dimethylhexacyclo[10.2.1.15,8.02,11.03,10.04,9]hexadecane-6,7,13,14-tetrol

C18H26O4 — CID 10709798

IUPAC(1S,5R,6R,7S,8S,12R,13R,14S)-3,10-dimethylhexacyclo[10.2.1.15,8.02,11.03,10.04,9]hexadecane-6,7,13,14-tetrol
SMILESCC12C3C([C@@H]4C[C@H]3[C@@H](O)[C@H]4O)C1(C)C1C2[C@@H]2C[C@H]1[C@@H](O)[C@H]2O
InChIInChI=1S/C18H26O4/c1-17-9-5-3-7(15(21)13(5)19)11(9)18(17,2)12-8-4-6(10(12)17)14(20)16(8)22/h5-16,19-22H,3-4H2,1-2H3/t5-,6+,7+,8-,9?,10?,11?,12?,13-,14+,15+,16-,17?,18?
InChIKeySRLMAMNLPMZNDA-WQOLKYHTSA-N
MW306.40 g/mol
LogP0.23
Rot. Bonds

About (1S,5R,6R,7S,8S,12R,13R,14S)-3,10-dimethylhexacyclo[10.2.1.15,8.02,11.03,10.04,9]hexadecane-6,7,13,14-tetrol

(1S,5R,6R,7S,8S,12R,13R,14S)-3,10-dimethylhexacyclo[10.2.1.15,8.02,11.03,10.04,9]hexadecane-6,7,13,14-tetrol (PubChem CID 10709798) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is (1S,5R,6R,7S,8S,12R,13R,14S)-3,10-dimethylhexacyclo[10.2.1.15,8.02,11.03,10.04,9]hexadecane-6,7,13,14-tetrol.

Molecular Properties

Compound Name(1S,5R,6R,7S,8S,12R,13R,14S)-3,10-dimethylhexacyclo[10.2.1.15,8.02,11.03,10.04,9]hexadecane-6,7,13,14-tetrol
PubChem CID10709798
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name(1S,5R,6R,7S,8S,12R,13R,14S)-3,10-dimethylhexacyclo[10.2.1.15,8.02,11.03,10.04,9]hexadecane-6,7,13,14-tetrol
SMILESCC12C3C([C@@H]4C[C@H]3[C@@H](O)[C@H]4O)C1(C)C1C2[C@@H]2C[C@H]1[C@@H](O)[C@H]2O
InChIInChI=1S/C18H26O4/c1-17-9-5-3-7(15(21)13(5)19)11(9)18(17,2)12-8-4-6(10(12)17)14(20)16(8)22/h5-16,19-22H,3-4H2,1-2H3/t5-,6+,7+,8-,9?,10?,11?,12?,13-,14+,15+,16-,17?,18?
InChIKeySRLMAMNLPMZNDA-WQOLKYHTSA-N
XLogP0.23
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 50.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cycloheptane_1', 'substructure': 'N/A'}

Analyze (1S,5R,6R,7S,8S,12R,13R,14S)-3,10-dimethylhexacyclo[10.2.1.15,8.02,11.03,10.04,9]hexadecane-6,7,13,14-tetrol with MolForge

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Related Compounds

(1R,5S,6S,7R,8R)-3,10-dimethylhexacyclo[10.2.1.15,8.02,11.03,10.04,9]hexadecane-6,7-diol
CID 169451108
(1S,4R)-bicyclo[2.1.0]pentane-2,3-diol
CID 101126936
[(1R,2S,3S,4S,6R,7R,8R,9S,10R,11R,12R,13S,14S,15S,17R,18R,19R,20S)-11,21,22-tris(hydroxymethyl)-5,16-dimethyl-10-decacyclo[18.2.2.29,12.13,18.17,14.02,19.04,17.05,16.06,15.08,13]octacosanyl]methanol
CID 10768357
4-thiatricyclo[5.2.1.02,6]decane-8,9-diol
CID 130143517
(1S,7R)-tricyclo[5.2.1.02,6]decane-4,8,9-triol
CID 130731382
pentacyclo[5.4.1.03,10.05,9.08,11]dodecane-2,6-diol
CID 13108252
(2S,3R,5R,6S)-tricyclo[2.2.1.02,6]heptane-3,5-diol
CID 124541002
(1R,3R,4R,5S,6S,8S)-tetracyclo[6.2.1.13,6.02,7]dodecane-4,5-diol
CID 10774199
1,5,8,9,10,11,11-heptachlorotetracyclo[6.2.1.13,6.02,7]dodec-9-en-4-ol
CID 548783
(1R,2R,3S,4S,5R,8S,9R,10R,11S,12S,13R,14R,17S,18S)-3,10-dimethyloctacyclo[10.6.1.15,8.114,17.02,11.03,10.04,9.013,18]henicos-15-en-20-one
CID 10710859
(1S,2S,3S,5R,6R,7R,8R,9S,10R,11S)-pentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-diol
CID 6542091
bicyclo[2.2.1]heptane-2,5,7-triol
CID 22290058

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R,7S,8S,12R,13R,14S)-3,10-dimethylhexacyclo[10.2.1.15,8.02,11.03,10.04,9]hexadecane-6,7,13,14-tetrol?
The IUPAC name of (1S,5R,6R,7S,8S,12R,13R,14S)-3,10-dimethylhexacyclo[10.2.1.15,8.02,11.03,10.04,9]hexadecane-6,7,13,14-tetrol (CID 10709798) is (1S,5R,6R,7S,8S,12R,13R,14S)-3,10-dimethylhexacyclo[10.2.1.15,8.02,11.03,10.04,9]hexadecane-6,7,13,14-tetrol.
What is the SMILES notation for (1S,5R,6R,7S,8S,12R,13R,14S)-3,10-dimethylhexacyclo[10.2.1.15,8.02,11.03,10.04,9]hexadecane-6,7,13,14-tetrol?
The canonical SMILES for (1S,5R,6R,7S,8S,12R,13R,14S)-3,10-dimethylhexacyclo[10.2.1.15,8.02,11.03,10.04,9]hexadecane-6,7,13,14-tetrol is CC12C3C([C@@H]4C[C@H]3[C@@H](O)[C@H]4O)C1(C)C1C2[C@@H]2C[C@H]1[C@@H](O)[C@H]2O.
What is the InChIKey of (1S,5R,6R,7S,8S,12R,13R,14S)-3,10-dimethylhexacyclo[10.2.1.15,8.02,11.03,10.04,9]hexadecane-6,7,13,14-tetrol?
The InChIKey is SRLMAMNLPMZNDA-WQOLKYHTSA-N. The full InChI is InChI=1S/C18H26O4/c1-17-9-5-3-7(15(21)13(5)19)11(9)18(17,2)12-8-4-6(10(12)17)14(20)16(8)22/h5-16,19-22H,3-4H2,1-2H3/t5-,6+,7+,8-,9?,10?,11?,12?,13-,14+,15+,16-,17?,18?.
What are the key properties of (1S,5R,6R,7S,8S,12R,13R,14S)-3,10-dimethylhexacyclo[10.2.1.15,8.02,11.03,10.04,9]hexadecane-6,7,13,14-tetrol?
(1S,5R,6R,7S,8S,12R,13R,14S)-3,10-dimethylhexacyclo[10.2.1.15,8.02,11.03,10.04,9]hexadecane-6,7,13,14-tetrol has a molecular weight of 306.40 g/mol, XLogP of 0.23, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R,7S,8S,12R,13R,14S)-3,10-dimethylhexacyclo[10.2.1.15,8.02,11.03,10.04,9]hexadecane-6,7,13,14-tetrol is sourced from PubChem (CID 10709798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).