(1R,2S,3R,4S,4aR,5S,6R,7R,8S,8aR)-8-(hydroxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,2,3,4,5,6,7-heptol

C11H20O8 — CID 100995414

IUPAC(1R,2S,3R,4S,4aR,5S,6R,7R,8S,8aR)-8-(hydroxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,2,3,4,5,6,7-heptol
SMILESOC[C@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]12
InChIInChI=1S/C11H20O8/c12-1-2-3-4(7(15)9(17)5(2)13)8(16)11(19)10(18)6(3)14/h2-19H,1H2/t2-,3-,4-,5-,6-,7+,8+,9-,10+,11-/m1/s1
InChIKeyOLRLSWATFBMDPK-SUODNQJNSA-N
MW280.27 g/mol
LogP-4.62
Rot. Bonds1

About (1R,2S,3R,4S,4aR,5S,6R,7R,8S,8aR)-8-(hydroxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,2,3,4,5,6,7-heptol

(1R,2S,3R,4S,4aR,5S,6R,7R,8S,8aR)-8-(hydroxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,2,3,4,5,6,7-heptol (PubChem CID 100995414) has the molecular formula C11H20O8 and a molecular weight of 280.27 g/mol. Its IUPAC name is (1R,2S,3R,4S,4aR,5S,6R,7R,8S,8aR)-8-(hydroxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,2,3,4,5,6,7-heptol.

Molecular Properties

Compound Name(1R,2S,3R,4S,4aR,5S,6R,7R,8S,8aR)-8-(hydroxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,2,3,4,5,6,7-heptol
PubChem CID100995414
Molecular FormulaC11H20O8
Molecular Weight280.27 g/mol
Exact Mass280.12
IUPAC Name(1R,2S,3R,4S,4aR,5S,6R,7R,8S,8aR)-8-(hydroxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,2,3,4,5,6,7-heptol
SMILESOC[C@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]12
InChIInChI=1S/C11H20O8/c12-1-2-3-4(7(15)9(17)5(2)13)8(16)11(19)10(18)6(3)14/h2-19H,1H2/t2-,3-,4-,5-,6-,7+,8+,9-,10+,11-/m1/s1
InChIKeyOLRLSWATFBMDPK-SUODNQJNSA-N
XLogP-4.62
TPSA161.84 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.27
LogP ≤ 5-4.62
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze (1R,2S,3R,4S,4aR,5S,6R,7R,8S,8aR)-8-(hydroxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,2,3,4,5,6,7-heptol with MolForge

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Related Compounds

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CID 10261988
3-(hydroxymethyl)-5-methylcyclopentane-1,2,4-triol
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CID 10535305
[(1S,2R,3R,4S,5S)-2,3,5-trihydroxy-4-(hydroxymethyl)cyclopentyl]azanium chloride
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CID 131201890
(3aR,4R,5S,6R,7R,7aS)-7-(hydroxymethyl)-2,2-dioxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole-4,5,6-triol
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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S,4aR,5S,6R,7R,8S,8aR)-8-(hydroxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,2,3,4,5,6,7-heptol?
The IUPAC name of (1R,2S,3R,4S,4aR,5S,6R,7R,8S,8aR)-8-(hydroxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,2,3,4,5,6,7-heptol (CID 100995414) is (1R,2S,3R,4S,4aR,5S,6R,7R,8S,8aR)-8-(hydroxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,2,3,4,5,6,7-heptol.
What is the SMILES notation for (1R,2S,3R,4S,4aR,5S,6R,7R,8S,8aR)-8-(hydroxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,2,3,4,5,6,7-heptol?
The canonical SMILES for (1R,2S,3R,4S,4aR,5S,6R,7R,8S,8aR)-8-(hydroxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,2,3,4,5,6,7-heptol is OC[C@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]12.
What is the InChIKey of (1R,2S,3R,4S,4aR,5S,6R,7R,8S,8aR)-8-(hydroxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,2,3,4,5,6,7-heptol?
The InChIKey is OLRLSWATFBMDPK-SUODNQJNSA-N. The full InChI is InChI=1S/C11H20O8/c12-1-2-3-4(7(15)9(17)5(2)13)8(16)11(19)10(18)6(3)14/h2-19H,1H2/t2-,3-,4-,5-,6-,7+,8+,9-,10+,11-/m1/s1.
What are the key properties of (1R,2S,3R,4S,4aR,5S,6R,7R,8S,8aR)-8-(hydroxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,2,3,4,5,6,7-heptol?
(1R,2S,3R,4S,4aR,5S,6R,7R,8S,8aR)-8-(hydroxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,2,3,4,5,6,7-heptol has a molecular weight of 280.27 g/mol, XLogP of -4.62, 1 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S,4aR,5S,6R,7R,8S,8aR)-8-(hydroxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,2,3,4,5,6,7-heptol is sourced from PubChem (CID 100995414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).