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

C18H26O2 — CID 169451108

IUPAC(1R,5S,6S,7R,8R)-3,10-dimethylhexacyclo[10.2.1.15,8.02,11.03,10.04,9]hexadecane-6,7-diol
SMILESCC12C3C4CC[C@H](C4)C3C1(C)C1C2[C@H]2C[C@@H]1[C@H](O)[C@@H]2O
InChIInChI=1S/C18H26O2/c1-17-11-7-3-4-8(5-7)12(11)18(17,2)14-10-6-9(13(14)17)15(19)16(10)20/h7-16,19-20H,3-6H2,1-2H3/t7-,8?,9+,10-,11?,12?,13?,14?,15+,16-,17?,18?/m1/s1
InChIKeyRVJNFTSZPVUMSC-FGJJKLLJSA-N
MW274.40 g/mol
LogP2.29
Rot. Bonds

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

(1R,5S,6S,7R,8R)-3,10-dimethylhexacyclo[10.2.1.15,8.02,11.03,10.04,9]hexadecane-6,7-diol (PubChem CID 169451108) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is (1R,5S,6S,7R,8R)-3,10-dimethylhexacyclo[10.2.1.15,8.02,11.03,10.04,9]hexadecane-6,7-diol.

Molecular Properties

Compound Name(1R,5S,6S,7R,8R)-3,10-dimethylhexacyclo[10.2.1.15,8.02,11.03,10.04,9]hexadecane-6,7-diol
PubChem CID169451108
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name(1R,5S,6S,7R,8R)-3,10-dimethylhexacyclo[10.2.1.15,8.02,11.03,10.04,9]hexadecane-6,7-diol
SMILESCC12C3C4CC[C@H](C4)C3C1(C)C1C2[C@H]2C[C@@H]1[C@H](O)[C@@H]2O
InChIInChI=1S/C18H26O2/c1-17-11-7-3-4-8(5-7)12(11)18(17,2)14-10-6-9(13(14)17)15(19)16(10)20/h7-16,19-20H,3-6H2,1-2H3/t7-,8?,9+,10-,11?,12?,13?,14?,15+,16-,17?,18?/m1/s1
InChIKeyRVJNFTSZPVUMSC-FGJJKLLJSA-N
XLogP2.29
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
(1R,3R,4R,5S,6S,8S)-tetracyclo[6.2.1.13,6.02,7]dodecane-4,5-diol
CID 10774199
(1R,5S,8R,12S)-3,10-dimethylhexacyclo[10.2.1.15,8.02,11.03,10.04,9]hexadecane-6,7-dione
CID 10754531
(1S,4R)-bicyclo[2.1.0]pentane-2,3-diol
CID 101126936
11,11-dimethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane
CID 123292612
[(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
tricyclo[4.3.1.13,8]undecane-2,7-diol
CID 12673622
(1S,2S,4S,5S)-tricyclo[3.2.1.02,4]octane
CID 124938048
6,6-dimethylheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane
CID 123857656
(4S,5S)-tricyclo[6.2.1.02,7]undecane-4,5-diol
CID 166987475
(1S,2R,3S,5R,6S,7R)-4,4-dimethyltetracyclo[5.2.1.02,6.03,5]decane
CID 134980447

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S,7R,8R)-3,10-dimethylhexacyclo[10.2.1.15,8.02,11.03,10.04,9]hexadecane-6,7-diol?
The IUPAC name of (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) is (1R,5S,6S,7R,8R)-3,10-dimethylhexacyclo[10.2.1.15,8.02,11.03,10.04,9]hexadecane-6,7-diol.
What is the SMILES notation for (1R,5S,6S,7R,8R)-3,10-dimethylhexacyclo[10.2.1.15,8.02,11.03,10.04,9]hexadecane-6,7-diol?
The canonical SMILES for (1R,5S,6S,7R,8R)-3,10-dimethylhexacyclo[10.2.1.15,8.02,11.03,10.04,9]hexadecane-6,7-diol is CC12C3C4CC[C@H](C4)C3C1(C)C1C2[C@H]2C[C@@H]1[C@H](O)[C@@H]2O.
What is the InChIKey of (1R,5S,6S,7R,8R)-3,10-dimethylhexacyclo[10.2.1.15,8.02,11.03,10.04,9]hexadecane-6,7-diol?
The InChIKey is RVJNFTSZPVUMSC-FGJJKLLJSA-N. The full InChI is InChI=1S/C18H26O2/c1-17-11-7-3-4-8(5-7)12(11)18(17,2)14-10-6-9(13(14)17)15(19)16(10)20/h7-16,19-20H,3-6H2,1-2H3/t7-,8?,9+,10-,11?,12?,13?,14?,15+,16-,17?,18?/m1/s1.
What are the key properties of (1R,5S,6S,7R,8R)-3,10-dimethylhexacyclo[10.2.1.15,8.02,11.03,10.04,9]hexadecane-6,7-diol?
(1R,5S,6S,7R,8R)-3,10-dimethylhexacyclo[10.2.1.15,8.02,11.03,10.04,9]hexadecane-6,7-diol has a molecular weight of 274.40 g/mol, XLogP of 2.29, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6S,7R,8R)-3,10-dimethylhexacyclo[10.2.1.15,8.02,11.03,10.04,9]hexadecane-6,7-diol is sourced from PubChem (CID 169451108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).