(1S,9R,12R)-12-methyl-5-(3-methyloctan-2-yl)-9-propan-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-triene-3,11-diol

C25H40O3 — CID 44537255

IUPAC(1S,9R,12R)-12-methyl-5-(3-methyloctan-2-yl)-9-propan-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-triene-3,11-diol
SMILESCCCCCC(C)C(C)c1cc(O)c2c(c1)O[C@@]1(C(C)C)CC(O)[C@H](C)[C@@H]2C1
InChIInChI=1S/C25H40O3/c1-7-8-9-10-16(4)17(5)19-11-21(26)24-20-13-25(15(2)3,28-23(24)12-19)14-22(27)18(20)6/h11-12,15-18,20,22,26-27H,7-10,13-14H2,1-6H3/t16?,17?,18-,20+,22?,25-/m1/s1
InChIKeyYINILKJHOJHFHS-OMEFZDOXSA-N
MW388.59 g/mol
LogP6.37
Rot. Bonds7

About (1S,9R,12R)-12-methyl-5-(3-methyloctan-2-yl)-9-propan-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-triene-3,11-diol

(1S,9R,12R)-12-methyl-5-(3-methyloctan-2-yl)-9-propan-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-triene-3,11-diol (PubChem CID 44537255) has the molecular formula C25H40O3 and a molecular weight of 388.59 g/mol. Its IUPAC name is (1S,9R,12R)-12-methyl-5-(3-methyloctan-2-yl)-9-propan-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-triene-3,11-diol.

Molecular Properties

Compound Name(1S,9R,12R)-12-methyl-5-(3-methyloctan-2-yl)-9-propan-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-triene-3,11-diol
PubChem CID44537255
Molecular FormulaC25H40O3
Molecular Weight388.59 g/mol
Exact Mass388.30
IUPAC Name(1S,9R,12R)-12-methyl-5-(3-methyloctan-2-yl)-9-propan-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-triene-3,11-diol
SMILESCCCCCC(C)C(C)c1cc(O)c2c(c1)O[C@@]1(C(C)C)CC(O)[C@H](C)[C@@H]2C1
InChIInChI=1S/C25H40O3/c1-7-8-9-10-16(4)17(5)19-11-21(26)24-20-13-25(15(2)3,28-23(24)12-19)14-22(27)18(20)6/h11-12,15-18,20,22,26-27H,7-10,13-14H2,1-6H3/t16?,17?,18-,20+,22?,25-/m1/s1
InChIKeyYINILKJHOJHFHS-OMEFZDOXSA-N
XLogP6.37
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.59
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,9R,12R)-12-methyl-5-(3-methyloctan-2-yl)-9-propan-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-triene-3,11-diol with MolForge

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Related Compounds

N-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(3-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]acetamide
CID 57244821
N-[(9S)-1-hydroxy-6,6-dimethyl-3-(3-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]acetamide
CID 70587518
5-(3-methyloctan-2-yl)-2-piperidin-1-ylbenzene-1,3-diol
CID 57199457
9-ethyl-6,6-dimethyl-3-(3-methyloctan-2-yl)-7,8,9,10-tetrahydrobenzo[c]chromen-1-ol
CID 154377540
[2,2,4,4-tetramethyl-7-(3-methyloctan-2-yl)-3a,9b-dihydro-1H-thieno[2,3-c]chromen-9-yl] 4-pyrrolidin-1-ylbutanoate;hydrobromide
CID 86733785
(6aR,10aR)-6,6,9-trimethyl-3-[(2R,3S)-3-methyloctan-2-yl]-6a,7,10,10a-tetrahydrobenzo[c]chromene
CID 10247579
(9R,12S)-5-heptyl-9-methyl-12-propan-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol
CID 172875718
9-methyl-5-pentyl-12-propan-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6,10-tetraen-3-ol
CID 169438486
4-hydroxy-1-[10-hydroxy-5,5-dimethyl-8-(3-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]butan-1-one
CID 12800743
3-[(E)-3,4-dimethylhex-3-en-2-yl]-1-hydroxy-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one
CID 70590683
N-[[2,6-dihydroxy-4-(3-methyloctan-2-yl)phenyl]-phenylmethyl]acetamide
CID 54156421
2-[10-hydroxy-5,5-dimethyl-8-(3-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]-N-phenylacetamide
CID 21321142

Frequently Asked Questions

What is the IUPAC name of (1S,9R,12R)-12-methyl-5-(3-methyloctan-2-yl)-9-propan-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-triene-3,11-diol?
The IUPAC name of (1S,9R,12R)-12-methyl-5-(3-methyloctan-2-yl)-9-propan-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-triene-3,11-diol (CID 44537255) is (1S,9R,12R)-12-methyl-5-(3-methyloctan-2-yl)-9-propan-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-triene-3,11-diol.
What is the SMILES notation for (1S,9R,12R)-12-methyl-5-(3-methyloctan-2-yl)-9-propan-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-triene-3,11-diol?
The canonical SMILES for (1S,9R,12R)-12-methyl-5-(3-methyloctan-2-yl)-9-propan-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-triene-3,11-diol is CCCCCC(C)C(C)c1cc(O)c2c(c1)O[C@@]1(C(C)C)CC(O)[C@H](C)[C@@H]2C1.
What is the InChIKey of (1S,9R,12R)-12-methyl-5-(3-methyloctan-2-yl)-9-propan-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-triene-3,11-diol?
The InChIKey is YINILKJHOJHFHS-OMEFZDOXSA-N. The full InChI is InChI=1S/C25H40O3/c1-7-8-9-10-16(4)17(5)19-11-21(26)24-20-13-25(15(2)3,28-23(24)12-19)14-22(27)18(20)6/h11-12,15-18,20,22,26-27H,7-10,13-14H2,1-6H3/t16?,17?,18-,20+,22?,25-/m1/s1.
What are the key properties of (1S,9R,12R)-12-methyl-5-(3-methyloctan-2-yl)-9-propan-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-triene-3,11-diol?
(1S,9R,12R)-12-methyl-5-(3-methyloctan-2-yl)-9-propan-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-triene-3,11-diol has a molecular weight of 388.59 g/mol, XLogP of 6.37, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,12R)-12-methyl-5-(3-methyloctan-2-yl)-9-propan-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-triene-3,11-diol is sourced from PubChem (CID 44537255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).