[(1R,9S,12S,14R)-9-methyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methanol

C16H20O3 — CID 929018

IUPAC[(1R,9S,12S,14R)-9-methyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methanol
SMILESC[C@@]12CC[C@]3(CO)CO[C@@H](c4ccccc4O1)[C@H]2C3
InChIInChI=1S/C16H20O3/c1-15-6-7-16(9-17)8-12(15)14(18-10-16)11-4-2-3-5-13(11)19-15/h2-5,12,14,17H,6-10H2,1H3/t12-,14+,15+,16+/m1/s1
InChIKeyJPABUXDNLBKOTH-OEAJRASXSA-N
MW260.33 g/mol
LogP2.69
Rot. Bonds1

About [(1R,9S,12S,14R)-9-methyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methanol

[(1R,9S,12S,14R)-9-methyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methanol (PubChem CID 929018) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is [(1R,9S,12S,14R)-9-methyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methanol.

Molecular Properties

Compound Name[(1R,9S,12S,14R)-9-methyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methanol
PubChem CID929018
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name[(1R,9S,12S,14R)-9-methyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methanol
SMILESC[C@@]12CC[C@]3(CO)CO[C@@H](c4ccccc4O1)[C@H]2C3
InChIInChI=1S/C16H20O3/c1-15-6-7-16(9-17)8-12(15)14(18-10-16)11-4-2-3-5-13(11)19-15/h2-5,12,14,17H,6-10H2,1H3/t12-,14+,15+,16+/m1/s1
InChIKeyJPABUXDNLBKOTH-OEAJRASXSA-N
XLogP2.69
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1R,9S,12S,14R)-9-methyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methanol with MolForge

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Related Compounds

[(1S,9R,11S,12S,13S,14R)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methanol
CID 40543417
(1S,9R,11R,12S,14R)-9,11-dimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-triene
CID 98120960
(1R,9S,11S,12R,14S)-9,11-dimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-triene
CID 6955111
(1R,9S,11S,12S,14S)-9,11-dimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-triene
CID 928982
(1R,9R,11R,12R,14S)-9,11-dimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-triene
CID 99736702
[(1S,9S,11S,12S,13S,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl propanoate
CID 11874098
[(1S,9S,11S,12R,13S,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl propanoate
CID 18390652
[(1S,9R,11R,13S,14R)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl benzoate
CID 18390578
[(1S,9S,11R,12S,13S,14R)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl benzoate
CID 98122977
[(1R,9S,11S,12S,13S,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl benzoate
CID 42502773
[(1S,9R,11S,12R,13S,14R)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl acetate
CID 40543419
[(1S,9R,11S,12S,13S,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl acetate
CID 40543423

Frequently Asked Questions

What is the IUPAC name of [(1R,9S,12S,14R)-9-methyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methanol?
The IUPAC name of [(1R,9S,12S,14R)-9-methyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methanol (CID 929018) is [(1R,9S,12S,14R)-9-methyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methanol.
What is the SMILES notation for [(1R,9S,12S,14R)-9-methyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methanol?
The canonical SMILES for [(1R,9S,12S,14R)-9-methyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methanol is C[C@@]12CC[C@]3(CO)CO[C@@H](c4ccccc4O1)[C@H]2C3.
What is the InChIKey of [(1R,9S,12S,14R)-9-methyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methanol?
The InChIKey is JPABUXDNLBKOTH-OEAJRASXSA-N. The full InChI is InChI=1S/C16H20O3/c1-15-6-7-16(9-17)8-12(15)14(18-10-16)11-4-2-3-5-13(11)19-15/h2-5,12,14,17H,6-10H2,1H3/t12-,14+,15+,16+/m1/s1.
What are the key properties of [(1R,9S,12S,14R)-9-methyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methanol?
[(1R,9S,12S,14R)-9-methyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methanol has a molecular weight of 260.33 g/mol, XLogP of 2.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9S,12S,14R)-9-methyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methanol is sourced from PubChem (CID 929018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).