(1S,5S)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,2'-adamantane]-1-carboxylic acid;(1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,2'-adamantane]-1-carboxylic acid

C36H52O8 — CID 139120334

IUPAC(1S,5S)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,2'-adamantane]-1-carboxylic acid;(1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,2'-adamantane]-1-carboxylic acid
SMILESO=C(O)[C@@]12CCC[C@@](CO)(C1)OC21C2CC3CC(C2)CC1C3.O=C(O)[C@]12CCC[C@](CO)(C1)OC21C2CC3CC(C2)CC1C3
InChIInChI=1S/2C18H26O4/c2*19-10-16-2-1-3-17(9-16,15(20)21)18(22-16)13-5-11-4-12(7-13)8-14(18)6-11/h2*11-14,19H,1-10H2,(H,20,21)/t2*11?,12?,13?,14?,16-,17+,18?/m10/s1
InChIKeyDEQCGJJWLVFXMY-LKYSMNGDSA-N
MW612.80 g/mol
LogP5.18
Rot. Bonds4

About (1S,5S)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,2'-adamantane]-1-carboxylic acid;(1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,2'-adamantane]-1-carboxylic acid

(1S,5S)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,2'-adamantane]-1-carboxylic acid;(1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,2'-adamantane]-1-carboxylic acid (PubChem CID 139120334) has the molecular formula C36H52O8 and a molecular weight of 612.80 g/mol. Its IUPAC name is (1S,5S)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,2'-adamantane]-1-carboxylic acid;(1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,2'-adamantane]-1-carboxylic acid.

Molecular Properties

Compound Name(1S,5S)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,2'-adamantane]-1-carboxylic acid;(1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,2'-adamantane]-1-carboxylic acid
PubChem CID139120334
Molecular FormulaC36H52O8
Molecular Weight612.80 g/mol
Exact Mass612.37
IUPAC Name(1S,5S)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,2'-adamantane]-1-carboxylic acid;(1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,2'-adamantane]-1-carboxylic acid
SMILESO=C(O)[C@@]12CCC[C@@](CO)(C1)OC21C2CC3CC(C2)CC1C3.O=C(O)[C@]12CCC[C@](CO)(C1)OC21C2CC3CC(C2)CC1C3
InChIInChI=1S/2C18H26O4/c2*19-10-16-2-1-3-17(9-16,15(20)21)18(22-16)13-5-11-4-12(7-13)8-14(18)6-11/h2*11-14,19H,1-10H2,(H,20,21)/t2*11?,12?,13?,14?,16-,17+,18?/m10/s1
InChIKeyDEQCGJJWLVFXMY-LKYSMNGDSA-N
XLogP5.18
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.80
LogP ≤ 55.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (1S,5S)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,2'-adamantane]-1-carboxylic acid;(1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,2'-adamantane]-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,2'-adamantane]-1-carboxylic acid;(1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,2'-adamantane]-1-carboxylic acid?
The IUPAC name of (1S,5S)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,2'-adamantane]-1-carboxylic acid;(1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,2'-adamantane]-1-carboxylic acid (CID 139120334) is (1S,5S)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,2'-adamantane]-1-carboxylic acid;(1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,2'-adamantane]-1-carboxylic acid.
What is the SMILES notation for (1S,5S)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,2'-adamantane]-1-carboxylic acid;(1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,2'-adamantane]-1-carboxylic acid?
The canonical SMILES for (1S,5S)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,2'-adamantane]-1-carboxylic acid;(1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,2'-adamantane]-1-carboxylic acid is O=C(O)[C@@]12CCC[C@@](CO)(C1)OC21C2CC3CC(C2)CC1C3.O=C(O)[C@]12CCC[C@](CO)(C1)OC21C2CC3CC(C2)CC1C3.
What is the InChIKey of (1S,5S)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,2'-adamantane]-1-carboxylic acid;(1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,2'-adamantane]-1-carboxylic acid?
The InChIKey is DEQCGJJWLVFXMY-LKYSMNGDSA-N. The full InChI is InChI=1S/2C18H26O4/c2*19-10-16-2-1-3-17(9-16,15(20)21)18(22-16)13-5-11-4-12(7-13)8-14(18)6-11/h2*11-14,19H,1-10H2,(H,20,21)/t2*11?,12?,13?,14?,16-,17+,18?/m10/s1.
What are the key properties of (1S,5S)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,2'-adamantane]-1-carboxylic acid;(1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,2'-adamantane]-1-carboxylic acid?
(1S,5S)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,2'-adamantane]-1-carboxylic acid;(1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,2'-adamantane]-1-carboxylic acid has a molecular weight of 612.80 g/mol, XLogP of 5.18, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,2'-adamantane]-1-carboxylic acid;(1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,2'-adamantane]-1-carboxylic acid is sourced from PubChem (CID 139120334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).