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

C18H26O4 — CID 139120335

IUPAC(1S,5S)-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
InChIInChI=1S/C18H26O4/c19-10-16-2-1-3-17(9-16,15(20)21)18(22-16)13-5-11-4-12(7-13)8-14(18)6-11/h11-14,19H,1-10H2,(H,20,21)/t11?,12?,13?,14?,16-,17+,18?/m0/s1
InChIKeyNZASLZBTQFAKAH-VPWPWEQGSA-N
MW306.40 g/mol
LogP2.59
Rot. Bonds2

About (1S,5S)-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 (PubChem CID 139120335) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is (1S,5S)-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
PubChem CID139120335
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name(1S,5S)-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
InChIInChI=1S/C18H26O4/c19-10-16-2-1-3-17(9-16,15(20)21)18(22-16)13-5-11-4-12(7-13)8-14(18)6-11/h11-14,19H,1-10H2,(H,20,21)/t11?,12?,13?,14?,16-,17+,18?/m0/s1
InChIKeyNZASLZBTQFAKAH-VPWPWEQGSA-N
XLogP2.59
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

Oleanderolide
CID 11113483
3-O-Acetyloleanderolide
CID 10929355
(1S,4S,5R,8R,10S,11R,13R,14R,16R,17S,18R,19S,20R)-10,11,16-trihydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one
CID 101888794
Oleanderolide 3-acetate
CID 85319558
3-Oxo-12alpha-hydroxy-oleanan-28,13beta-olide
CID 13893957
(1S,4S,5R,6S,8R,9S,10S,11R,13R,14R,16R,17S,18R,19S,20R)-6,10,11,16-tetrahydroxy-9-(hydroxymethyl)-4,5,9,13,19,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one
CID 137653504
(1S,4S,5R,8R,10S,11R,13R,14R,16R,17S,18R,19S,20R)-10,11,16-trihydroxy-9,9-bis(hydroxymethyl)-4,5,13,19,20-pentamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one
CID 137656259
(1S,4S,5R,8R,10S,13R,14R,16S,17S)-10,16-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one
CID 44298609
Hydroxyoleanonic lactone
CID 44584523
(1S,4S,5R,8R,10R,11R,13R,14R,16S,17S,18R)-10,11,16-trihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one
CID 76310258
[(1S,4S,5R,8R,10S,13R,14R,16R,17S,18R,19S,20R)-16-hydroxy-4,5,9,9,13,19,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate
CID 21729659
(1S,4S,5R,8R,10S,13R,14R,16R,17S,18R)-10,16-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one
CID 101412197

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?
The IUPAC name of (1S,5S)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,2'-adamantane]-1-carboxylic acid (CID 139120335) is (1S,5S)-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?
The canonical SMILES for (1S,5S)-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.
What is the InChIKey of (1S,5S)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,2'-adamantane]-1-carboxylic acid?
The InChIKey is NZASLZBTQFAKAH-VPWPWEQGSA-N. The full InChI is InChI=1S/C18H26O4/c19-10-16-2-1-3-17(9-16,15(20)21)18(22-16)13-5-11-4-12(7-13)8-14(18)6-11/h11-14,19H,1-10H2,(H,20,21)/t11?,12?,13?,14?,16-,17+,18?/m0/s1.
What are the key properties of (1S,5S)-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 has a molecular weight of 306.40 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 3 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 is sourced from PubChem (CID 139120335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).