[(1R,3S,6R,8S)-5-(hydroxymethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methanol

C14H22O2 — CID 11031451

IUPAC[(1R,3S,6R,8S)-5-(hydroxymethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methanol
SMILESOCC1C2C[C@@H](C1CO)C1C2[C@@H]2CC[C@H]1C2
InChIInChI=1S/C14H22O2/c15-5-11-9-4-10(12(11)6-16)14-8-2-1-7(3-8)13(9)14/h7-16H,1-6H2/t7-,8+,9-,10?,11?,12?,13?,14?/m0/s1
InChIKeyWHKRIYVKCFZWRS-VNLIQFTRSA-N
MW222.33 g/mol
LogP1.52
Rot. Bonds2

About [(1R,3S,6R,8S)-5-(hydroxymethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methanol

[(1R,3S,6R,8S)-5-(hydroxymethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methanol (PubChem CID 11031451) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is [(1R,3S,6R,8S)-5-(hydroxymethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methanol.

Molecular Properties

Compound Name[(1R,3S,6R,8S)-5-(hydroxymethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methanol
PubChem CID11031451
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name[(1R,3S,6R,8S)-5-(hydroxymethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methanol
SMILESOCC1C2C[C@@H](C1CO)C1C2[C@@H]2CC[C@H]1C2
InChIInChI=1S/C14H22O2/c15-5-11-9-4-10(12(11)6-16)14-8-2-1-7(3-8)13(9)14/h7-16H,1-6H2/t7-,8+,9-,10?,11?,12?,13?,14?/m0/s1
InChIKeyWHKRIYVKCFZWRS-VNLIQFTRSA-N
XLogP1.52
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

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Related Compounds

(1R,3R,4R,5S,6S,8S)-tetracyclo[6.2.1.13,6.02,7]dodecane-4,5-diol
CID 10774199
[(1R,3R,4S)-3-[3-[(1R,2S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]cyclopentyl]-2-bicyclo[2.2.1]hept-5-enyl]methanol
CID 59062195
2-bicyclo[1.1.0]butanylmethanol
CID 73001174
ethanol;4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethanol
CID 159961877
ethane;pentacyclo[9.2.1.14,7.02,10.03,8]pentadecane
CID 91554389
[(1S,2S,3R,4S)-3-amino-2-bicyclo[2.2.1]heptanyl]methanol
CID 18389676
(1S,4S,7S,10S)-pentacyclo[8.2.1.14,7.02,9.03,8]tetradecane
CID 124764509
5-(hydroxymethyl)tricyclo[4.4.0.03,8]decan-4-ol
CID 556377
(1S,2R,3R,5R,6S,8S,9S,11S,12R,13S)-pentacyclo[11.2.1.02,6.05,9.08,12]hexadecane-3,11-diol
CID 125035129
[(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
(4S,6R)-5-oxaheptacyclo[7.6.1.13,7.111,14.02,8.04,6.010,15]octadecane
CID 59904064
ethane;pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane
CID 91597819

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,6R,8S)-5-(hydroxymethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methanol?
The IUPAC name of [(1R,3S,6R,8S)-5-(hydroxymethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methanol (CID 11031451) is [(1R,3S,6R,8S)-5-(hydroxymethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methanol.
What is the SMILES notation for [(1R,3S,6R,8S)-5-(hydroxymethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methanol?
The canonical SMILES for [(1R,3S,6R,8S)-5-(hydroxymethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methanol is OCC1C2C[C@@H](C1CO)C1C2[C@@H]2CC[C@H]1C2.
What is the InChIKey of [(1R,3S,6R,8S)-5-(hydroxymethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methanol?
The InChIKey is WHKRIYVKCFZWRS-VNLIQFTRSA-N. The full InChI is InChI=1S/C14H22O2/c15-5-11-9-4-10(12(11)6-16)14-8-2-1-7(3-8)13(9)14/h7-16H,1-6H2/t7-,8+,9-,10?,11?,12?,13?,14?/m0/s1.
What are the key properties of [(1R,3S,6R,8S)-5-(hydroxymethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methanol?
[(1R,3S,6R,8S)-5-(hydroxymethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methanol has a molecular weight of 222.33 g/mol, XLogP of 1.52, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,6R,8S)-5-(hydroxymethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methanol is sourced from PubChem (CID 11031451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).