(1R,3R,4S,5R,8S,10S,13R,14R,16S,17R,18R,19R)-spiro[octacyclo[8.8.1.02,9.03,17.04,8.05,16.013,19.014,18]nonadecane-15,3'-oxolane]

C22H28O — CID 98558130

IUPAC(1R,3R,4S,5R,8S,10S,13R,14R,16S,17R,18R,19R)-spiro[octacyclo[8.8.1.02,9.03,17.04,8.05,16.013,19.014,18]nonadecane-15,3'-oxolane]
SMILESC1CC2(CO1)[C@@H]1[C@@H]3CC[C@H]4C5C6[C@H]([C@@H]1[C@H]1[C@@H]6[C@@H]6[C@@H](CC[C@@H]56)[C@@H]12)[C@@H]34
InChIInChI=1S/C22H28O/c1-3-10-13-8(1)12-9-2-4-11-14(9)17-15(12)16(13)18-19(17)21(11)22(20(10)18)5-6-23-7-22/h8-21H,1-7H2/t8-,9-,10+,11+,12?,13-,14+,15?,16+,17+,18+,19+,20-,21+,22?/m0/s1
InChIKeyQUHROFCTPBXVCA-QTPPZRMKSA-N
MW308.47 g/mol
LogP3.69
Rot. Bonds

About (1R,3R,4S,5R,8S,10S,13R,14R,16S,17R,18R,19R)-spiro[octacyclo[8.8.1.02,9.03,17.04,8.05,16.013,19.014,18]nonadecane-15,3'-oxolane]

(1R,3R,4S,5R,8S,10S,13R,14R,16S,17R,18R,19R)-spiro[octacyclo[8.8.1.02,9.03,17.04,8.05,16.013,19.014,18]nonadecane-15,3'-oxolane] (PubChem CID 98558130) has the molecular formula C22H28O and a molecular weight of 308.47 g/mol. Its IUPAC name is (1R,3R,4S,5R,8S,10S,13R,14R,16S,17R,18R,19R)-spiro[octacyclo[8.8.1.02,9.03,17.04,8.05,16.013,19.014,18]nonadecane-15,3'-oxolane].

Molecular Properties

Compound Name(1R,3R,4S,5R,8S,10S,13R,14R,16S,17R,18R,19R)-spiro[octacyclo[8.8.1.02,9.03,17.04,8.05,16.013,19.014,18]nonadecane-15,3'-oxolane]
PubChem CID98558130
Molecular FormulaC22H28O
Molecular Weight308.47 g/mol
Exact Mass308.21
IUPAC Name(1R,3R,4S,5R,8S,10S,13R,14R,16S,17R,18R,19R)-spiro[octacyclo[8.8.1.02,9.03,17.04,8.05,16.013,19.014,18]nonadecane-15,3'-oxolane]
SMILESC1CC2(CO1)[C@@H]1[C@@H]3CC[C@H]4C5C6[C@H]([C@@H]1[C@H]1[C@@H]6[C@@H]6[C@@H](CC[C@@H]56)[C@@H]12)[C@@H]34
InChIInChI=1S/C22H28O/c1-3-10-13-8(1)12-9-2-4-11-14(9)17-15(12)16(13)18-19(17)21(11)22(20(10)18)5-6-23-7-22/h8-21H,1-7H2/t8-,9-,10+,11+,12?,13-,14+,15?,16+,17+,18+,19+,20-,21+,22?/m0/s1
InChIKeyQUHROFCTPBXVCA-QTPPZRMKSA-N
XLogP3.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1R,3R,4S,5R,8S,10S,13R,14R,16S,17R,18R,19R)-spiro[octacyclo[8.8.1.02,9.03,17.04,8.05,16.013,19.014,18]nonadecane-15,3'-oxolane] with MolForge

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Related Compounds

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tetracyclo[4.4.0.02,7.03,8]decane
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9-(3-chloro-2-methylcyclopentyl)-2,6-dioxaspiro[4.5]decane
CID 79923916
8-methyl-2-oxaspiro[4.5]decane
CID 118029245
spiro[adamantane-2,4'-oxane]
CID 10512483
heptadecacyclo[18.16.0.02,19.03,18.04,17.05,16.06,15.07,14.08,13.09,12.021,36.022,35.023,34.024,33.025,32.026,31.027,30]hexatriacontane
CID 20663352
(12S)-octacyclo[8.8.0.02,9.03,8.04,7.011,18.012,17.013,16]octadecane
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3,3-dibromooxolane
CID 57149918
3-[(cyclopentylamino)methyl]oxolan-3-amine
CID 64893450
3-(2-cyclopentylethyl)oxolan-3-amine
CID 130479308

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S,5R,8S,10S,13R,14R,16S,17R,18R,19R)-spiro[octacyclo[8.8.1.02,9.03,17.04,8.05,16.013,19.014,18]nonadecane-15,3'-oxolane]?
The IUPAC name of (1R,3R,4S,5R,8S,10S,13R,14R,16S,17R,18R,19R)-spiro[octacyclo[8.8.1.02,9.03,17.04,8.05,16.013,19.014,18]nonadecane-15,3'-oxolane] (CID 98558130) is (1R,3R,4S,5R,8S,10S,13R,14R,16S,17R,18R,19R)-spiro[octacyclo[8.8.1.02,9.03,17.04,8.05,16.013,19.014,18]nonadecane-15,3'-oxolane].
What is the SMILES notation for (1R,3R,4S,5R,8S,10S,13R,14R,16S,17R,18R,19R)-spiro[octacyclo[8.8.1.02,9.03,17.04,8.05,16.013,19.014,18]nonadecane-15,3'-oxolane]?
The canonical SMILES for (1R,3R,4S,5R,8S,10S,13R,14R,16S,17R,18R,19R)-spiro[octacyclo[8.8.1.02,9.03,17.04,8.05,16.013,19.014,18]nonadecane-15,3'-oxolane] is C1CC2(CO1)[C@@H]1[C@@H]3CC[C@H]4C5C6[C@H]([C@@H]1[C@H]1[C@@H]6[C@@H]6[C@@H](CC[C@@H]56)[C@@H]12)[C@@H]34.
What is the InChIKey of (1R,3R,4S,5R,8S,10S,13R,14R,16S,17R,18R,19R)-spiro[octacyclo[8.8.1.02,9.03,17.04,8.05,16.013,19.014,18]nonadecane-15,3'-oxolane]?
The InChIKey is QUHROFCTPBXVCA-QTPPZRMKSA-N. The full InChI is InChI=1S/C22H28O/c1-3-10-13-8(1)12-9-2-4-11-14(9)17-15(12)16(13)18-19(17)21(11)22(20(10)18)5-6-23-7-22/h8-21H,1-7H2/t8-,9-,10+,11+,12?,13-,14+,15?,16+,17+,18+,19+,20-,21+,22?/m0/s1.
What are the key properties of (1R,3R,4S,5R,8S,10S,13R,14R,16S,17R,18R,19R)-spiro[octacyclo[8.8.1.02,9.03,17.04,8.05,16.013,19.014,18]nonadecane-15,3'-oxolane]?
(1R,3R,4S,5R,8S,10S,13R,14R,16S,17R,18R,19R)-spiro[octacyclo[8.8.1.02,9.03,17.04,8.05,16.013,19.014,18]nonadecane-15,3'-oxolane] has a molecular weight of 308.47 g/mol, XLogP of 3.69, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S,5R,8S,10S,13R,14R,16S,17R,18R,19R)-spiro[octacyclo[8.8.1.02,9.03,17.04,8.05,16.013,19.014,18]nonadecane-15,3'-oxolane] is sourced from PubChem (CID 98558130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).